3-amino-N-[4-[(1R,3R,4R,5S)-4-ethyl-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-fluoro-2-pyridinyl)pyridine-2-carboxamide

C25H28FN5O3 — CID 70655785

IUPAC3-amino-N-[4-[(1R,3R,4R,5S)-4-ethyl-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-fluoro-2-pyridinyl)pyridine-2-carboxamide
SMILESCC[C@]1(O)[C@H](O)C[C@H](c2ccncc2NC(=O)c2nc(-c3ncccc3F)ccc2N)C[C@@H]1C
InChIInChI=1S/C25H28FN5O3/c1-3-25(34)14(2)11-15(12-21(25)32)16-8-10-28-13-20(16)31-24(33)23-18(27)6-7-19(30-23)22-17(26)5-4-9-29-22/h4-10,13-15,21,32,34H,3,11-12,27H2,1-2H3,(H,31,33)/t14-,15+,21+,25+/m0/s1
InChIKeyJXVXKOPUJQFJEO-IBUDROQVSA-N
MW465.53 g/mol
LogP3.53
Rot. Bonds5

About 3-amino-N-[4-[(1R,3R,4R,5S)-4-ethyl-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-fluoro-2-pyridinyl)pyridine-2-carboxamide

3-amino-N-[4-[(1R,3R,4R,5S)-4-ethyl-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-fluoro-2-pyridinyl)pyridine-2-carboxamide (PubChem CID 70655785) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is 3-amino-N-[4-[(1R,3R,4R,5S)-4-ethyl-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-fluoro-2-pyridinyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[(1R,3R,4R,5S)-4-ethyl-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-fluoro-2-pyridinyl)pyridine-2-carboxamide
PubChem CID70655785
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name3-amino-N-[4-[(1R,3R,4R,5S)-4-ethyl-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-fluoro-2-pyridinyl)pyridine-2-carboxamide
SMILESCC[C@]1(O)[C@H](O)C[C@H](c2ccncc2NC(=O)c2nc(-c3ncccc3F)ccc2N)C[C@@H]1C
InChIInChI=1S/C25H28FN5O3/c1-3-25(34)14(2)11-15(12-21(25)32)16-8-10-28-13-20(16)31-24(33)23-18(27)6-7-19(30-23)22-17(26)5-4-9-29-22/h4-10,13-15,21,32,34H,3,11-12,27H2,1-2H3,(H,31,33)/t14-,15+,21+,25+/m0/s1
InChIKeyJXVXKOPUJQFJEO-IBUDROQVSA-N
XLogP3.53
TPSA134.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-amino-N-[4-[(1R,3R,4R,5S)-4-ethyl-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-fluoro-2-pyridinyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(1R,3R,4R,5S)-4-ethyl-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-fluoro-2-pyridinyl)pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[(1R,3R,4R,5S)-4-ethyl-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-fluoro-2-pyridinyl)pyridine-2-carboxamide (CID 70655785) is 3-amino-N-[4-[(1R,3R,4R,5S)-4-ethyl-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-fluoro-2-pyridinyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[(1R,3R,4R,5S)-4-ethyl-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-fluoro-2-pyridinyl)pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[(1R,3R,4R,5S)-4-ethyl-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-fluoro-2-pyridinyl)pyridine-2-carboxamide is CC[C@]1(O)[C@H](O)C[C@H](c2ccncc2NC(=O)c2nc(-c3ncccc3F)ccc2N)C[C@@H]1C.
What is the InChIKey of 3-amino-N-[4-[(1R,3R,4R,5S)-4-ethyl-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-fluoro-2-pyridinyl)pyridine-2-carboxamide?
The InChIKey is JXVXKOPUJQFJEO-IBUDROQVSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-3-25(34)14(2)11-15(12-21(25)32)16-8-10-28-13-20(16)31-24(33)23-18(27)6-7-19(30-23)22-17(26)5-4-9-29-22/h4-10,13-15,21,32,34H,3,11-12,27H2,1-2H3,(H,31,33)/t14-,15+,21+,25+/m0/s1.
What are the key properties of 3-amino-N-[4-[(1R,3R,4R,5S)-4-ethyl-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-fluoro-2-pyridinyl)pyridine-2-carboxamide?
3-amino-N-[4-[(1R,3R,4R,5S)-4-ethyl-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-fluoro-2-pyridinyl)pyridine-2-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 3.53, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[(1R,3R,4R,5S)-4-ethyl-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-fluoro-2-pyridinyl)pyridine-2-carboxamide is sourced from PubChem (CID 70655785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).